4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 60920840

IUPAC4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c14-12-6-5-11(9-13(12)16(17)18)21(19,20)15-8-7-10-3-1-2-4-10/h5-6,9-10,15H,1-4,7-8,14H2
InChIKeyICQBYRKZYZEWNV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.04
Rot. Bonds6

About 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide

4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide (PubChem CID 60920840) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
PubChem CID60920840
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c14-12-6-5-11(9-13(12)16(17)18)21(19,20)15-8-7-10-3-1-2-4-10/h5-6,9-10,15H,1-4,7-8,14H2
InChIKeyICQBYRKZYZEWNV-UHFFFAOYSA-N
XLogP2.04
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-cyclohexylethyl)-3-fluorobenzenesulfonamide
CID 82843865
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
4-(2-cyclopentylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958186

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide (CID 60920840) is 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide is Nc1ccc(S(=O)(=O)NCCC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is ICQBYRKZYZEWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-12-6-5-11(9-13(12)16(17)18)21(19,20)15-8-7-10-3-1-2-4-10/h5-6,9-10,15H,1-4,7-8,14H2.
What are the key properties of 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide?
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60920840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).